Showing NP-Card for (25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+ (NP0024974)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:13:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+ is found in Paris polyphylla. (25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+ was first documented in 2007 (Zhao, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)
Mrv1652306192119133D
131139 0 0 0 0 999 V2000
0.3749 2.7063 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.3357 5.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6174 0.5657 4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.7791 4.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -1.4792 4.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -2.8845 4.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2424 -3.6327 5.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6955 -3.5696 6.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -5.0988 5.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5864 -5.6996 5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -6.1169 7.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5916 -4.9995 7.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -5.1435 8.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7483 -5.1931 10.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9561 -6.3147 10.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -6.3676 7.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4464 -7.0786 8.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -7.2016 7.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9193 -8.0417 8.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -5.1518 3.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8228 -6.5985 3.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0615 -6.5987 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -4.5133 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -3.1203 3.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4417 -2.5617 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -2.2910 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3740 -2.1313 0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9351 -0.7134 0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9988 0.3794 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0741 1.6320 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -0.1397 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.0785 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 0.8461 -2.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0799 1.7892 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 1.5793 -2.5594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7960 1.9017 -3.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0949 2.7290 -4.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8426 2.9939 -6.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7168 4.3034 -6.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 4.6144 -7.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1314 6.1258 -7.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1998 6.6029 -8.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4045 5.7617 -9.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4113 6.1518 -10.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 4.2759 -9.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2197 3.9105 -8.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 4.1036 -6.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4031 3.8074 -6.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 2.8555 -5.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1406 2.6661 -4.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1032 4.0140 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 1.7548 -3.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8364 1.3507 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4206 0.7180 -1.8440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -1.0207 0.8375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5704 -0.8119 6.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9149 -0.3070 6.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 0.0337 7.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5695 0.1431 8.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.4409 6.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2571 2.1474 7.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 3.3397 5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.5987 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.2216 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.8761 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -1.2102 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -3.2319 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -3.1045 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -3.8635 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -5.6794 5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -6.4708 7.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -4.2444 8.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -5.2571 10.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -4.2925 10.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -6.2362 11.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -6.0383 6.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -7.8380 9.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -7.8566 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -7.4562 9.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -4.6569 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -7.1341 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -7.1486 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -6.0159 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -2.6279 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -3.1555 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -2.8527 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -2.3422 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.5219 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.6853 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 2.4611 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 1.4209 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.9839 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -0.3568 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 0.1475 -3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 2.3445 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 2.5241 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 0.9286 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.6562 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.1717 -5.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 2.2651 -6.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 6.6716 -6.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 6.3779 -7.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 6.5294 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 7.6612 -8.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 5.9539 -10.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 5.5687 -11.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 5.9778 -10.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 7.2117 -11.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 4.0040 -9.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.6715 -10.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 4.8724 -5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 3.0222 -7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 3.4717 -5.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 4.7031 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.9422 -6.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 4.7388 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 4.4652 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 3.9098 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.8420 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 2.2517 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 0.6472 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 2.2309 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -0.2391 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -1.3235 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.4408 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -1.8386 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -0.1713 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -0.4538 7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.7841 8.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 1.9761 6.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 3.0855 7.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0 0 0 0
60 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 56 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
54 35 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
54 53 1 0 0 0 0
35 36 1 0 0 0 0
50 52 1 0 0 0 0
29 31 1 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
18 11 1 0 0 0 0
11 12 1 0 0 0 0
29 54 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
27 26 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
27 28 1 0 0 0 0
26 55 1 0 0 0 0
55 31 1 0 0 0 0
29 28 1 0 0 0 0
26 25 1 0 0 0 0
52 53 1 0 0 0 0
11 10 1 0 0 0 0
50 36 1 0 0 0 0
16 18 1 0 0 0 0
24 6 1 0 0 0 0
6 7 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
7 9 1 0 0 0 0
50 51 1 1 0 0 0
9 20 1 0 0 0 0
29 30 1 1 0 0 0
49 38 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
9 10 1 0 0 0 0
38 39 1 0 0 0 0
40 47 1 0 0 0 0
47 49 1 0 0 0 0
7 8 1 0 0 0 0
47 48 1 0 0 0 0
6 5 1 0 0 0 0
43 44 1 0 0 0 0
33 34 1 0 0 0 0
56 58 1 0 0 0 0
13 14 1 0 0 0 0
21 22 1 0 0 0 0
14 15 1 0 0 0 0
40 46 1 6 0 0 0
56 57 1 0 0 0 0
24 25 1 0 0 0 0
20 21 1 0 0 0 0
40 39 1 0 0 0 0
16 76 1 6 0 0 0
18 78 1 6 0 0 0
11 71 1 6 0 0 0
13 72 1 1 0 0 0
17 77 1 0 0 0 0
19 79 1 0 0 0 0
57127 1 0 0 0 0
56126 1 1 0 0 0
2 65 1 1 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
4 66 1 6 0 0 0
60130 1 6 0 0 0
61131 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
24 84 1 6 0 0 0
9 70 1 6 0 0 0
7 68 1 1 0 0 0
8 69 1 0 0 0 0
6 67 1 6 0 0 0
21 81 1 0 0 0 0
21 82 1 0 0 0 0
20 80 1 1 0 0 0
22 83 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
43105 1 6 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
54123 1 6 0 0 0
35 96 1 1 0 0 0
32 93 1 0 0 0 0
33 94 1 6 0 0 0
27 86 1 0 0 0 0
27 87 1 0 0 0 0
26 85 1 6 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
28 88 1 0 0 0 0
28 89 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
52119 1 0 0 0 0
52120 1 0 0 0 0
36 97 1 6 0 0 0
37 98 1 0 0 0 0
37 99 1 0 0 0 0
51116 1 0 0 0 0
51117 1 0 0 0 0
51118 1 0 0 0 0
30 90 1 0 0 0 0
30 91 1 0 0 0 0
30 92 1 0 0 0 0
49115 1 6 0 0 0
38100 1 6 0 0 0
47111 1 1 0 0 0
48112 1 0 0 0 0
48113 1 0 0 0 0
48114 1 0 0 0 0
44106 1 0 0 0 0
44107 1 0 0 0 0
44108 1 0 0 0 0
34 95 1 0 0 0 0
14 73 1 0 0 0 0
14 74 1 0 0 0 0
15 75 1 0 0 0 0
M END
3D MOL for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)
RDKit 3D
131139 0 0 0 0 0 0 0 0999 V2000
0.3749 2.7063 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.3357 5.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6174 0.5657 4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.7791 4.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -1.4792 4.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -2.8845 4.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2424 -3.6327 5.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6955 -3.5696 6.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -5.0988 5.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5864 -5.6996 5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -6.1169 7.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5916 -4.9995 7.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -5.1435 8.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7483 -5.1931 10.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -6.3147 10.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -6.3676 7.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4464 -7.0786 8.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -7.2016 7.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9193 -8.0417 8.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -5.1518 3.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8228 -6.5985 3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -6.5987 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -4.5133 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -3.1203 3.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4417 -2.5617 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -2.2910 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3740 -2.1313 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -0.7134 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 0.3794 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0741 1.6320 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -0.1397 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.0785 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 0.8461 -2.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0799 1.7892 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 1.5793 -2.5594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7960 1.9017 -3.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0949 2.7290 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 2.9939 -6.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7168 4.3034 -6.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 4.6144 -7.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1314 6.1258 -7.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 6.6029 -8.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 5.7617 -9.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4113 6.1518 -10.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 4.2759 -9.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 3.9105 -8.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 4.1036 -6.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4031 3.8074 -6.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 2.8555 -5.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1406 2.6661 -4.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1032 4.0140 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 1.7548 -3.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 1.3507 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 0.7180 -1.8440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -1.0207 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -0.8119 6.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9149 -0.3070 6.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 0.0337 7.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5695 0.1431 8.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.4409 6.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2571 2.1474 7.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 3.3397 5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.5987 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.2216 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.8761 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -1.2102 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -3.2319 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -3.1045 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -3.8635 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -5.6794 5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -6.4708 7.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -4.2444 8.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -5.2571 10.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -4.2925 10.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -6.2362 11.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -6.0383 6.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -7.8380 9.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -7.8566 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -7.4562 9.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -4.6569 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -7.1341 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -7.1486 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -6.0159 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -2.6279 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -3.1555 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -2.8527 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -2.3422 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.5219 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.6853 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 2.4611 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 1.4209 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.9839 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -0.3568 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 0.1475 -3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 2.3445 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 2.5241 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 0.9286 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.6562 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.1717 -5.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 2.2651 -6.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 6.6716 -6.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 6.3779 -7.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 6.5294 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 7.6612 -8.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 5.9539 -10.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 5.5687 -11.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 5.9778 -10.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 7.2117 -11.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 4.0040 -9.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.6715 -10.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 4.8724 -5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 3.0222 -7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 3.4717 -5.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 4.7031 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.9422 -6.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 4.7388 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 4.4652 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 3.9098 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.8420 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 2.2517 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 0.6472 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 2.2309 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -0.2391 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -1.3235 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.4408 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -1.8386 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -0.1713 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -0.4538 7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.7841 8.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 1.9761 6.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 3.0855 7.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0
60 2 1 0
2 3 1 0
3 4 1 0
4 56 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 45 1 0
45 46 1 0
54 35 1 0
4 5 1 0
2 1 1 0
54 53 1 0
35 36 1 0
50 52 1 0
29 31 1 0
60 61 1 0
58 59 1 0
18 11 1 0
11 12 1 0
29 54 1 0
31 32 2 0
32 33 1 0
33 35 1 0
27 26 1 0
12 13 1 0
13 16 1 0
16 17 1 0
18 19 1 0
27 28 1 0
26 55 1 0
55 31 1 0
29 28 1 0
26 25 1 0
52 53 1 0
11 10 1 0
50 36 1 0
16 18 1 0
24 6 1 0
6 7 1 0
36 37 1 0
37 38 1 0
49 50 1 0
7 9 1 0
50 51 1 1
9 20 1 0
29 30 1 1
49 38 1 0
20 23 1 0
23 24 1 0
9 10 1 0
38 39 1 0
40 47 1 0
47 49 1 0
7 8 1 0
47 48 1 0
6 5 1 0
43 44 1 0
33 34 1 0
56 58 1 0
13 14 1 0
21 22 1 0
14 15 1 0
40 46 1 6
56 57 1 0
24 25 1 0
20 21 1 0
40 39 1 0
16 76 1 6
18 78 1 6
11 71 1 6
13 72 1 1
17 77 1 0
19 79 1 0
57127 1 0
56126 1 1
2 65 1 1
1 62 1 0
1 63 1 0
1 64 1 0
4 66 1 6
60130 1 6
61131 1 0
58128 1 1
59129 1 0
24 84 1 6
9 70 1 6
7 68 1 1
8 69 1 0
6 67 1 6
21 81 1 0
21 82 1 0
20 80 1 1
22 83 1 0
41101 1 0
41102 1 0
42103 1 0
42104 1 0
43105 1 6
45109 1 0
45110 1 0
54123 1 6
35 96 1 1
32 93 1 0
33 94 1 6
27 86 1 0
27 87 1 0
26 85 1 6
55124 1 0
55125 1 0
28 88 1 0
28 89 1 0
53121 1 0
53122 1 0
52119 1 0
52120 1 0
36 97 1 6
37 98 1 0
37 99 1 0
51116 1 0
51117 1 0
51118 1 0
30 90 1 0
30 91 1 0
30 92 1 0
49115 1 6
38100 1 6
47111 1 1
48112 1 0
48113 1 0
48114 1 0
44106 1 0
44107 1 0
44108 1 0
34 95 1 0
14 73 1 0
14 74 1 0
15 75 1 0
M END
3D SDF for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)
Mrv1652306192119133D
131139 0 0 0 0 999 V2000
0.3749 2.7063 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.3357 5.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6174 0.5657 4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.7791 4.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -1.4792 4.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -2.8845 4.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2424 -3.6327 5.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6955 -3.5696 6.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -5.0988 5.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5864 -5.6996 5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -6.1169 7.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5916 -4.9995 7.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -5.1435 8.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7483 -5.1931 10.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9561 -6.3147 10.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -6.3676 7.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4464 -7.0786 8.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -7.2016 7.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9193 -8.0417 8.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -5.1518 3.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8228 -6.5985 3.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0615 -6.5987 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -4.5133 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -3.1203 3.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4417 -2.5617 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -2.2910 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3740 -2.1313 0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9351 -0.7134 0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9988 0.3794 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0741 1.6320 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -0.1397 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.0785 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 0.8461 -2.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0799 1.7892 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 1.5793 -2.5594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7960 1.9017 -3.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0949 2.7290 -4.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8426 2.9939 -6.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7168 4.3034 -6.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 4.6144 -7.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1314 6.1258 -7.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1998 6.6029 -8.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4045 5.7617 -9.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4113 6.1518 -10.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 4.2759 -9.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2197 3.9105 -8.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 4.1036 -6.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4031 3.8074 -6.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 2.8555 -5.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1406 2.6661 -4.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1032 4.0140 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 1.7548 -3.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8364 1.3507 -1.9770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4206 0.7180 -1.8440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -1.0207 0.8375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5704 -0.8119 6.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9149 -0.3070 6.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 0.0337 7.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5695 0.1431 8.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.4409 6.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2571 2.1474 7.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 3.3397 5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.5987 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.2216 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.8761 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -1.2102 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -3.2319 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -3.1045 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -3.8635 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -5.6794 5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -6.4708 7.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -4.2444 8.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -5.2571 10.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -4.2925 10.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -6.2362 11.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -6.0383 6.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -7.8380 9.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -7.8566 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -7.4562 9.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -4.6569 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -7.1341 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -7.1486 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -6.0159 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -2.6279 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -3.1555 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -2.8527 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -2.3422 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.5219 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.6853 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 2.4611 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 1.4209 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.9839 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -0.3568 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 0.1475 -3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 2.3445 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 2.5241 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 0.9286 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.6562 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.1717 -5.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 2.2651 -6.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 6.6716 -6.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 6.3779 -7.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 6.5294 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 7.6612 -8.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 5.9539 -10.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 5.5687 -11.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 5.9778 -10.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 7.2117 -11.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 4.0040 -9.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.6715 -10.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 4.8724 -5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 3.0222 -7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 3.4717 -5.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 4.7031 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.9422 -6.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 4.7388 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 4.4652 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 3.9098 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.8420 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 2.2517 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 0.6472 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 2.2309 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -0.2391 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -1.3235 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.4408 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -1.8386 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -0.1713 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -0.4538 7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.7841 8.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 1.9761 6.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 3.0855 7.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0 0 0 0
60 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 56 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
54 35 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
54 53 1 0 0 0 0
35 36 1 0 0 0 0
50 52 1 0 0 0 0
29 31 1 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
18 11 1 0 0 0 0
11 12 1 0 0 0 0
29 54 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
27 26 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
27 28 1 0 0 0 0
26 55 1 0 0 0 0
55 31 1 0 0 0 0
29 28 1 0 0 0 0
26 25 1 0 0 0 0
52 53 1 0 0 0 0
11 10 1 0 0 0 0
50 36 1 0 0 0 0
16 18 1 0 0 0 0
24 6 1 0 0 0 0
6 7 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
7 9 1 0 0 0 0
50 51 1 1 0 0 0
9 20 1 0 0 0 0
29 30 1 1 0 0 0
49 38 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
9 10 1 0 0 0 0
38 39 1 0 0 0 0
40 47 1 0 0 0 0
47 49 1 0 0 0 0
7 8 1 0 0 0 0
47 48 1 0 0 0 0
6 5 1 0 0 0 0
43 44 1 0 0 0 0
33 34 1 0 0 0 0
56 58 1 0 0 0 0
13 14 1 0 0 0 0
21 22 1 0 0 0 0
14 15 1 0 0 0 0
40 46 1 6 0 0 0
56 57 1 0 0 0 0
24 25 1 0 0 0 0
20 21 1 0 0 0 0
40 39 1 0 0 0 0
16 76 1 6 0 0 0
18 78 1 6 0 0 0
11 71 1 6 0 0 0
13 72 1 1 0 0 0
17 77 1 0 0 0 0
19 79 1 0 0 0 0
57127 1 0 0 0 0
56126 1 1 0 0 0
2 65 1 1 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
4 66 1 6 0 0 0
60130 1 6 0 0 0
61131 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
24 84 1 6 0 0 0
9 70 1 6 0 0 0
7 68 1 1 0 0 0
8 69 1 0 0 0 0
6 67 1 6 0 0 0
21 81 1 0 0 0 0
21 82 1 0 0 0 0
20 80 1 1 0 0 0
22 83 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
43105 1 6 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
54123 1 6 0 0 0
35 96 1 1 0 0 0
32 93 1 0 0 0 0
33 94 1 6 0 0 0
27 86 1 0 0 0 0
27 87 1 0 0 0 0
26 85 1 6 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
28 88 1 0 0 0 0
28 89 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
52119 1 0 0 0 0
52120 1 0 0 0 0
36 97 1 6 0 0 0
37 98 1 0 0 0 0
37 99 1 0 0 0 0
51116 1 0 0 0 0
51117 1 0 0 0 0
51118 1 0 0 0 0
30 90 1 0 0 0 0
30 91 1 0 0 0 0
30 92 1 0 0 0 0
49115 1 6 0 0 0
38100 1 6 0 0 0
47111 1 1 0 0 0
48112 1 0 0 0 0
48113 1 0 0 0 0
48114 1 0 0 0 0
44106 1 0 0 0 0
44107 1 0 0 0 0
44108 1 0 0 0 0
34 95 1 0 0 0 0
14 73 1 0 0 0 0
14 74 1 0 0 0 0
15 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024974
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@]([H])(O[H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
> <INCHI_KEY>
OFHFJKODLPOEPX-VEDMSYRRSA-N
> <FORMULA>
C44H70O17
> <MOLECULAR_WEIGHT>
871.027
> <EXACT_MASS>
870.461300794
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
95.24016384626124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
0.13918608866666676
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.409124954650263
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906937265892921
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808636887
> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994
> <JCHEM_REFRACTIVITY>
211.43810000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)
RDKit 3D
131139 0 0 0 0 0 0 0 0999 V2000
0.3749 2.7063 4.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.3357 5.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6174 0.5657 4.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -0.7791 4.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -1.4792 4.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -2.8845 4.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2424 -3.6327 5.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6955 -3.5696 6.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -5.0988 5.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5864 -5.6996 5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -6.1169 7.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5916 -4.9995 7.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -5.1435 8.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7483 -5.1931 10.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -6.3147 10.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 -6.3676 7.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4464 -7.0786 8.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -7.2016 7.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9193 -8.0417 8.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -5.1518 3.5050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8228 -6.5985 3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -6.5987 1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -4.5133 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -3.1203 3.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4417 -2.5617 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0673 -2.2910 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3740 -2.1313 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -0.7134 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 0.3794 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0741 1.6320 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -0.1397 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 0.0785 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 0.8461 -2.5748 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0799 1.7892 -2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 1.5793 -2.5594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7960 1.9017 -3.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0949 2.7290 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 2.9939 -6.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7168 4.3034 -6.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 4.6144 -7.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1314 6.1258 -7.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 6.6029 -8.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 5.7617 -9.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4113 6.1518 -10.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 4.2759 -9.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 3.9105 -8.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 4.1036 -6.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4031 3.8074 -6.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 2.8555 -5.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1406 2.6661 -4.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1032 4.0140 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 1.7548 -3.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 1.3507 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 0.7180 -1.8440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8079 -1.0207 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -0.8119 6.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9149 -0.3070 6.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 0.0337 7.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5695 0.1431 8.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.4409 6.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2571 2.1474 7.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 3.3397 5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.5987 3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 3.2216 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.8761 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -1.2102 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -3.2319 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 -3.1045 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -3.8635 7.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -5.6794 5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -6.4708 7.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -4.2444 8.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -5.2571 10.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -4.2925 10.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -6.2362 11.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -6.0383 6.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -7.8380 9.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -7.8566 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -7.4562 9.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -4.6569 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -7.1341 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 -7.1486 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -6.0159 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -2.6279 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -3.1555 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -2.8527 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 -2.3422 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -0.5219 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.6853 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4746 2.4611 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 1.4209 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.9839 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -0.3568 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 0.1475 -3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 2.3445 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 2.5241 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 0.9286 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 3.6562 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.1717 -5.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 2.2651 -6.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 6.6716 -6.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 6.3779 -7.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 6.5294 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 7.6612 -8.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 5.9539 -10.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 5.5687 -11.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 5.9778 -10.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 7.2117 -11.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 4.0040 -9.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.6715 -10.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 4.8724 -5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 3.0222 -7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 3.4717 -5.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 4.7031 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.9422 -6.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 4.7388 -3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 4.4652 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 3.9098 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.8420 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 2.2517 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 0.6472 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 2.2309 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 -0.2391 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -1.3235 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.4408 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 -1.8386 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -0.1713 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -0.4538 7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.7841 8.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 1.9761 6.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 3.0855 7.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
58 60 1 0
60 2 1 0
2 3 1 0
3 4 1 0
4 56 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 45 1 0
45 46 1 0
54 35 1 0
4 5 1 0
2 1 1 0
54 53 1 0
35 36 1 0
50 52 1 0
29 31 1 0
60 61 1 0
58 59 1 0
18 11 1 0
11 12 1 0
29 54 1 0
31 32 2 0
32 33 1 0
33 35 1 0
27 26 1 0
12 13 1 0
13 16 1 0
16 17 1 0
18 19 1 0
27 28 1 0
26 55 1 0
55 31 1 0
29 28 1 0
26 25 1 0
52 53 1 0
11 10 1 0
50 36 1 0
16 18 1 0
24 6 1 0
6 7 1 0
36 37 1 0
37 38 1 0
49 50 1 0
7 9 1 0
50 51 1 1
9 20 1 0
29 30 1 1
49 38 1 0
20 23 1 0
23 24 1 0
9 10 1 0
38 39 1 0
40 47 1 0
47 49 1 0
7 8 1 0
47 48 1 0
6 5 1 0
43 44 1 0
33 34 1 0
56 58 1 0
13 14 1 0
21 22 1 0
14 15 1 0
40 46 1 6
56 57 1 0
24 25 1 0
20 21 1 0
40 39 1 0
16 76 1 6
18 78 1 6
11 71 1 6
13 72 1 1
17 77 1 0
19 79 1 0
57127 1 0
56126 1 1
2 65 1 1
1 62 1 0
1 63 1 0
1 64 1 0
4 66 1 6
60130 1 6
61131 1 0
58128 1 1
59129 1 0
24 84 1 6
9 70 1 6
7 68 1 1
8 69 1 0
6 67 1 6
21 81 1 0
21 82 1 0
20 80 1 1
22 83 1 0
41101 1 0
41102 1 0
42103 1 0
42104 1 0
43105 1 6
45109 1 0
45110 1 0
54123 1 6
35 96 1 1
32 93 1 0
33 94 1 6
27 86 1 0
27 87 1 0
26 85 1 6
55124 1 0
55125 1 0
28 88 1 0
28 89 1 0
53121 1 0
53122 1 0
52119 1 0
52120 1 0
36 97 1 6
37 98 1 0
37 99 1 0
51116 1 0
51117 1 0
51118 1 0
30 90 1 0
30 91 1 0
30 92 1 0
49115 1 6
38100 1 6
47111 1 1
48112 1 0
48113 1 0
48114 1 0
44106 1 0
44107 1 0
44108 1 0
34 95 1 0
14 73 1 0
14 74 1 0
15 75 1 0
M END
PDB for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.375 2.706 4.615 0.00 0.00 C+0 HETATM 2 C UNK 0 0.166 1.336 5.252 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.617 0.566 4.337 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.863 -0.779 4.779 0.00 0.00 C+0 HETATM 5 O UNK 0 0.382 -1.479 4.835 0.00 0.00 O+0 HETATM 6 C UNK 0 0.264 -2.885 4.527 0.00 0.00 C+0 HETATM 7 C UNK 0 1.242 -3.633 5.445 0.00 0.00 C+0 HETATM 8 O UNK 0 0.696 -3.570 6.776 0.00 0.00 O+0 HETATM 9 C UNK 0 1.455 -5.099 5.017 0.00 0.00 C+0 HETATM 10 O UNK 0 2.586 -5.700 5.672 0.00 0.00 O+0 HETATM 11 C UNK 0 2.353 -6.117 7.015 0.00 0.00 C+0 HETATM 12 O UNK 0 2.592 -5.000 7.890 0.00 0.00 O+0 HETATM 13 C UNK 0 3.905 -5.144 8.483 0.00 0.00 C+0 HETATM 14 C UNK 0 3.748 -5.193 10.008 0.00 0.00 C+0 HETATM 15 O UNK 0 2.956 -6.315 10.412 0.00 0.00 O+0 HETATM 16 C UNK 0 4.556 -6.368 7.837 0.00 0.00 C+0 HETATM 17 O UNK 0 5.446 -7.079 8.685 0.00 0.00 O+0 HETATM 18 C UNK 0 3.369 -7.202 7.388 0.00 0.00 C+0 HETATM 19 O UNK 0 2.919 -8.042 8.460 0.00 0.00 O+0 HETATM 20 C UNK 0 1.735 -5.152 3.505 0.00 0.00 C+0 HETATM 21 C UNK 0 1.823 -6.598 3.002 0.00 0.00 C+0 HETATM 22 O UNK 0 2.062 -6.599 1.594 0.00 0.00 O+0 HETATM 23 O UNK 0 0.691 -4.513 2.760 0.00 0.00 O+0 HETATM 24 C UNK 0 0.609 -3.120 3.046 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.442 -2.562 2.255 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.067 -2.291 0.897 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.374 -2.131 0.103 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.935 -0.713 0.254 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.999 0.379 -0.358 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.074 1.632 0.547 0.00 0.00 C+0 HETATM 31 C UNK 0 0.447 -0.140 -0.335 0.00 0.00 C+0 HETATM 32 C UNK 0 1.325 0.079 -1.329 0.00 0.00 C+0 HETATM 33 C UNK 0 1.028 0.846 -2.575 0.00 0.00 C+0 HETATM 34 O UNK 0 2.080 1.789 -2.749 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.327 1.579 -2.559 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.796 1.902 -3.987 0.00 0.00 C+0 HETATM 37 C UNK 0 0.095 2.729 -4.910 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.843 2.994 -6.090 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.717 4.303 -6.636 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.008 4.614 -7.192 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.131 6.126 -7.412 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.200 6.603 -8.524 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.405 5.762 -9.786 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.411 6.152 -10.875 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.294 4.276 -9.443 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.220 3.910 -8.420 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.993 4.104 -6.122 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.403 3.807 -6.620 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.291 2.856 -5.576 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.141 2.666 -4.038 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.103 4.014 -3.273 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.206 1.755 -3.415 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.836 1.351 -1.977 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.421 0.718 -1.844 0.00 0.00 C+0 HETATM 55 C UNK 0 0.808 -1.021 0.838 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.570 -0.812 6.151 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.915 -0.307 6.056 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.798 0.034 7.163 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.569 0.143 8.376 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.533 1.441 6.615 0.00 0.00 C+0 HETATM 61 O UNK 0 0.257 2.147 7.583 0.00 0.00 O+0 HETATM 62 H UNK 0 1.030 3.340 5.220 0.00 0.00 H+0 HETATM 63 H UNK 0 0.823 2.599 3.621 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.582 3.222 4.473 0.00 0.00 H+0 HETATM 65 H UNK 0 1.156 0.876 5.366 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.526 -1.210 4.022 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.757 -3.232 4.742 0.00 0.00 H+0 HETATM 68 H UNK 0 2.204 -3.104 5.484 0.00 0.00 H+0 HETATM 69 H UNK 0 1.405 -3.864 7.386 0.00 0.00 H+0 HETATM 70 H UNK 0 0.550 -5.679 5.241 0.00 0.00 H+0 HETATM 71 H UNK 0 1.326 -6.471 7.154 0.00 0.00 H+0 HETATM 72 H UNK 0 4.479 -4.244 8.232 0.00 0.00 H+0 HETATM 73 H UNK 0 4.722 -5.257 10.503 0.00 0.00 H+0 HETATM 74 H UNK 0 3.231 -4.293 10.355 0.00 0.00 H+0 HETATM 75 H UNK 0 2.850 -6.236 11.379 0.00 0.00 H+0 HETATM 76 H UNK 0 5.119 -6.038 6.955 0.00 0.00 H+0 HETATM 77 H UNK 0 4.937 -7.838 9.037 0.00 0.00 H+0 HETATM 78 H UNK 0 3.623 -7.857 6.549 0.00 0.00 H+0 HETATM 79 H UNK 0 2.696 -7.456 9.221 0.00 0.00 H+0 HETATM 80 H UNK 0 2.687 -4.657 3.265 0.00 0.00 H+0 HETATM 81 H UNK 0 0.883 -7.134 3.174 0.00 0.00 H+0 HETATM 82 H UNK 0 2.636 -7.149 3.484 0.00 0.00 H+0 HETATM 83 H UNK 0 1.375 -6.016 1.214 0.00 0.00 H+0 HETATM 84 H UNK 0 1.559 -2.628 2.805 0.00 0.00 H+0 HETATM 85 H UNK 0 0.475 -3.155 0.494 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.120 -2.853 0.458 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.197 -2.342 -0.959 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.092 -0.522 1.325 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.933 -0.685 -0.191 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.475 2.461 0.159 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.703 1.421 1.556 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.104 1.984 0.665 0.00 0.00 H+0 HETATM 93 H UNK 0 2.322 -0.357 -1.279 0.00 0.00 H+0 HETATM 94 H UNK 0 1.074 0.148 -3.418 0.00 0.00 H+0 HETATM 95 H UNK 0 2.097 2.345 -1.950 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.191 2.524 -2.022 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.936 0.929 -4.489 0.00 0.00 H+0 HETATM 98 H UNK 0 0.444 3.656 -4.444 0.00 0.00 H+0 HETATM 99 H UNK 0 0.979 2.172 -5.237 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.654 2.265 -6.889 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.891 6.672 -6.492 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.161 6.378 -7.695 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.158 6.529 -8.185 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.391 7.661 -8.736 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.421 5.954 -10.154 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.585 5.569 -11.785 0.00 0.00 H+0 HETATM 107 H UNK 0 0.621 5.978 -10.554 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.512 7.212 -11.131 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.277 4.004 -9.135 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.533 3.672 -10.325 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.077 4.872 -5.350 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.412 3.022 -7.382 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.036 3.472 -5.791 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.861 4.703 -7.050 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.718 1.942 -6.013 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.428 4.739 -3.739 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.101 4.465 -3.235 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.780 3.910 -2.235 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.323 0.842 -4.013 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.184 2.252 -3.417 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.600 0.647 -1.632 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.925 2.231 -1.334 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.471 -0.239 -2.388 0.00 0.00 H+0 HETATM 124 H UNK 0 1.862 -1.323 0.794 0.00 0.00 H+0 HETATM 125 H UNK 0 0.714 -0.441 1.764 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.652 -1.839 6.524 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.189 -0.171 6.986 0.00 0.00 H+0 HETATM 128 H UNK 0 0.148 -0.454 7.430 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.073 0.784 8.924 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.486 1.976 6.525 0.00 0.00 H+0 HETATM 131 H UNK 0 0.259 3.086 7.321 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 60 3 1 65 CONECT 3 2 4 CONECT 4 3 56 5 66 CONECT 5 4 6 CONECT 6 24 7 5 67 CONECT 7 6 9 8 68 CONECT 8 7 69 CONECT 9 7 20 10 70 CONECT 10 11 9 CONECT 11 18 12 10 71 CONECT 12 11 13 CONECT 13 12 16 14 72 CONECT 14 13 15 73 74 CONECT 15 14 75 CONECT 16 13 17 18 76 CONECT 17 16 77 CONECT 18 11 19 16 78 CONECT 19 18 79 CONECT 20 9 23 21 80 CONECT 21 22 20 81 82 CONECT 22 21 83 CONECT 23 20 24 CONECT 24 6 23 25 84 CONECT 25 26 24 CONECT 26 27 55 25 85 CONECT 27 26 28 86 87 CONECT 28 27 29 88 89 CONECT 29 31 54 28 30 CONECT 30 29 90 91 92 CONECT 31 29 32 55 CONECT 32 31 33 93 CONECT 33 32 35 34 94 CONECT 34 33 95 CONECT 35 54 36 33 96 CONECT 36 35 50 37 97 CONECT 37 36 38 98 99 CONECT 38 37 49 39 100 CONECT 39 38 40 CONECT 40 41 47 46 39 CONECT 41 40 42 101 102 CONECT 42 41 43 103 104 CONECT 43 42 45 44 105 CONECT 44 43 106 107 108 CONECT 45 43 46 109 110 CONECT 46 45 40 CONECT 47 40 49 48 111 CONECT 48 47 112 113 114 CONECT 49 50 38 47 115 CONECT 50 52 36 49 51 CONECT 51 50 116 117 118 CONECT 52 50 53 119 120 CONECT 53 54 52 121 122 CONECT 54 35 53 29 123 CONECT 55 26 31 124 125 CONECT 56 4 58 57 126 CONECT 57 56 127 CONECT 58 60 59 56 128 CONECT 59 58 129 CONECT 60 58 2 61 130 CONECT 61 60 131 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 8 CONECT 70 9 CONECT 71 11 CONECT 72 13 CONECT 73 14 CONECT 74 14 CONECT 75 15 CONECT 76 16 CONECT 77 17 CONECT 78 18 CONECT 79 19 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 22 CONECT 84 24 CONECT 85 26 CONECT 86 27 CONECT 87 27 CONECT 88 28 CONECT 89 28 CONECT 90 30 CONECT 91 30 CONECT 92 30 CONECT 93 32 CONECT 94 33 CONECT 95 34 CONECT 96 35 CONECT 97 36 CONECT 98 37 CONECT 99 37 CONECT 100 38 CONECT 101 41 CONECT 102 41 CONECT 103 42 CONECT 104 42 CONECT 105 43 CONECT 106 44 CONECT 107 44 CONECT 108 44 CONECT 109 45 CONECT 110 45 CONECT 111 47 CONECT 112 48 CONECT 113 48 CONECT 114 48 CONECT 115 49 CONECT 116 51 CONECT 117 51 CONECT 118 51 CONECT 119 52 CONECT 120 52 CONECT 121 53 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 60 CONECT 131 61 MASTER 0 0 0 0 0 0 0 0 131 0 278 0 END 3D PDB for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)SMILES for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@]([H])(O[H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 Structure for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+)3D Structure for NP0024974 ((25R)-spirost-5-en-3beta,7beta-diol-3-O-alpha-L-arabinofuranosyl-(1-4)-[a+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H70O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.0270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.46130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,20'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])[C@]([H])(O[H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H70O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-41,45-53H,6-12,14-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OFHFJKODLPOEPX-VEDMSYRRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
